GENERAL INFO

Title: 000166492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1201.46688220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0544 -5.0769 0.6111 5.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6072 -152.7878 -149.8180 3.9886 0.1513 -6.3304

JOB |

Energies

Energy Value Units
SCF Done: -1201.46690680 Eh
Zero-point correction 0.395589 Eh
Thermal correction to Energy 0.420601 Eh
Thermal correction to Enthalpy 0.421545 Eh
Thermal correction to Gibbs Free Energy 0.336168 Eh
Sum of electronic and zero-point Energies -1201.071318 Eh
Sum of electronic and thermal Energies -1201.046306 Eh
Sum of electronic and thermal Enthalpies -1201.045362 Eh
Sum of electronic and thermal Free Energies -1201.130739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6419 3.3623 1.6187 5.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4624 -128.2899 -154.6969 1.7382 -5.0107 2.2408

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